2-chloroethyl (E)-2-phenylethenesulfonate
Formula:C10H11O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-chloroethyl (E)-2-phenylethenesulfonate is a drug-like molecule.
| MolName | 2-chloroethyl (E)-2-phenylethenesulfonate |
| MolecularFormula | C10H11O3ClS |
| Smiles | O=S(/C=C/c1ccccc1)(OCCCl)=O |
| InChI | InChI=1S/C10H11ClO3S/c11-7-8-14-15(12,13)9-6-10-4-2-1-3-5-10/h1-6,9H,7-8H2 |
| InChIK | XRFPTEQKLORANT-UHFFFAOYSA-N |
| TotalMolweight | 246.713 |
| Molweight | 246.713 |
| MonoisotopicMass | 246.011742 |
| CLogP | 2.0315 |
| CLogS | -2.908 |
| H Acceptors | 3 |
| TotalSurfaceArea | 181.28 |
| Relative PSA | 0.21282 |
| PolarSurfaceArea | 51.75 |
| Druglikeness | -3.0913 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | alkyl sulfonate/sulfate type |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - 2-chloroethyl (E)-2-phenylethenesulfonate | 2 - 2-chloroethyl (E)-2-phenylethenesulfonate
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